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Ab Initio Modeling of Layered Oxide High-Energy Cathodes for Na-Ion Batteries

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Computational Design of Battery Materials

Part of the book series: Topics in Applied Physics ((TAP,volume 150))

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Abstract

This chapter reviews the current research and main challenges in the first-principles description of layered oxides as emerging cathode materials for Na-ion batteries. Most recent results from our group are reported to highlight the in-depth understanding of oxide sublattice redox activity as peculiar feature in this family of cathode materials. The unveiled origin of oxygen redox at the atomistic level can deliver new knowledge on the electrochemical behaviour of layered transition metal oxides, outline rational design principles to achieve high energy density, and boost the development for applications in high-performing Na-ion battery devices.

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Acknowledgements

Part of this work was carried out by A.M. during the PhD program granted by European Union (FSE, PON Ricerca e Innovazione 2014–2020, Azione I.1 “Dottorati Innovativi con caratterizzazione Industriale”). Most of this project is related to the activities within “Ricerca Sistema Elettrico”, funded by the Italian Ministry of Economic Development through contributions to research and development. The computing resources and the related technical support have been provided by CRESCO/ENEAGRID High Performance Computing infrastructure and its staff [183]; CRESCO/ENEAGRID High Performance Computing infrastructure is funded by ENEA, the Italian National Agency for New Technologies, Energy and Sustainable Economic Development and by Italian and European research programs. See: http://www.cresco.enea.it/english for information.

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  1. Department of Chemical Sciences, University of Naples Federico II, Via Cintia 21, 80126, Naples, Italy

    Arianna Massaro, Francesca Fasulo, Aniello Langella & Michele Pavone

  2. Department of Physics E. Pancini, University of Naples Federico II, Via Cintia 21, 80126, Naples, Italy

    Ana B. Muñoz-Garcia

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    Dorian A. H. Hanaor

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Massaro, A., Fasulo, F., Langella, A., Muñoz-Garcia, A.B., Pavone, M. (2024). Ab Initio Modeling of Layered Oxide High-Energy Cathodes for Na-Ion Batteries. In: Hanaor, D.A.H. (eds) Computational Design of Battery Materials. Topics in Applied Physics, vol 150. Springer, Cham. https://doi.org/10.1007/978-3-031-47303-6_13

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